北航研究生课程-现代结构分析方法2006-8.pptVIP

现代结构分析方法(06－07年度第一学期) 第8讲 正倒空间对应性 倒易点阵、正点阵与衍射 3.5 单胞散射结构因子 5，衍射仪原理 6、? 衍射和对称性：反射条件 7.1 The size of diffraction patterns (1/l)/ghkl＝L/Rhkl’ R’d = lL 7.2 Plotting and indexing of single crystal spot patterns When is q small (electron diffraction), Rd=lL=diffraction constant, the reflection sphere cuts a 2D reciprocal plane. Indexing: the plane normal [uvw] and at least one low index spot (hkl) (normally two spots), with hu+kv+lw=0. 7.2 Plotting and indexing of single crystal spot patterns For a known substance but unknown orientation, a table of interplanar spacings d is needed. a) Choose three spots such as h3k3l3, h1k1l1, h2k2l2. b) Measure the d values, and thus determine the indices. c) By trial and error a consistent set of indices is chosen such that h3k3l3= h1k1l1 + h2k2l2. d) [uvw], the zone axis, is obtained by any two vectors (e.g. R1×R2) indexing using PDF files a) Choose three spots such as R3=h3k3l3, R1=h1k1l1, R2=h2k2l2. b) di=Ll/Ri, d1=Ll/R1= d2= 0.208nm?{111}, R3=Ll/R3=3/16.6=0.180nm?{200}. c) h3k3l3= h1k1l1 + h2k2l2: {111}+{111}={200}?(111)+(1-1-1)=(200), (111)^(1-1-1)=109.5o d) [uvw] = R1×R2= R1×R3= R3×R2=[01-1] indexing using PDF files a) Choose three spots such as R3=h3k3l3, R1=h1k1l1, R2=h2k2l2. b) di=Ll/Ri, d1=Ll/R1= d2= 0.180nm?{200}, d3=Ll/R3=0.127nm?{220}. c) h3k3l3= h1k1l1 + h2k2l2: {200}+{200}={220}?(200)+(020)=(220), (200)^(020)=90o d) [uvw] = R1×R2= R1×R3= R3×R2=[004] =[001] indexing using PDF files a) Choose three spots such as R3=h3k3l3, R1=h1k1l1, R2=h2k2l2. b) di=Ll/Ri, d1=Ll/R1= 0.180nm?{200}, R2 = R3=Ll/R2=0.109nm?{311}. c) h3k3l3= h1k1l1 + h2k2l2: {200}+{311}={311}?(200)+(-113)=(113), (200)^(-113)=107.5o d) [uvw] = R1×R2= R1×R3= R3×R2=[0-31] 7.3 Indexing of single crystal spot patterns from an unknown phase Procedure Survey the literature to collect information of possible phases. Three possible routes to reach its full indexing Calculate d spacings and compare with standard powder XRD data; Measure R2/R1, R2^R1, and compare